2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol

C21H29ClN2O3 — CID 66537729

IUPAC2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
SMILESCOc1cc(CNCCCNCCO)c(Cl)cc1OCc1ccc(C)cc1
InChIInChI=1S/C21H29ClN2O3/c1-16-4-6-17(7-5-16)15-27-21-13-19(22)18(12-20(21)26-2)14-24-9-3-8-23-10-11-25/h4-7,12-13,23-25H,3,8-11,14-15H2,1-2H3
InChIKeyGRQJHKZOQKTZJT-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.30
Rot. Bonds12

About 2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol

2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol (PubChem CID 66537729) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is 2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol.

Molecular Properties

Compound Name2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
PubChem CID66537729
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Name2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
SMILESCOc1cc(CNCCCNCCO)c(Cl)cc1OCc1ccc(C)cc1
InChIInChI=1S/C21H29ClN2O3/c1-16-4-6-17(7-5-16)15-27-21-13-19(22)18(12-20(21)26-2)14-24-9-3-8-23-10-11-25/h4-7,12-13,23-25H,3,8-11,14-15H2,1-2H3
InChIKeyGRQJHKZOQKTZJT-UHFFFAOYSA-N
XLogP3.30
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol with MolForge

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Related Compounds

N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66529991
2-[2-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66537265
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529982
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66529963
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66529950
4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 66530581
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66529856
2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol
CID 66537743
2-[2-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]ethanol
CID 66537211
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine
CID 66529224
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66529148

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol?
The IUPAC name of 2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol (CID 66537729) is 2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol.
What is the SMILES notation for 2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol?
The canonical SMILES for 2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol is COc1cc(CNCCCNCCO)c(Cl)cc1OCc1ccc(C)cc1.
What is the InChIKey of 2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol?
The InChIKey is GRQJHKZOQKTZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3/c1-16-4-6-17(7-5-16)15-27-21-13-19(22)18(12-20(21)26-2)14-24-9-3-8-23-10-11-25/h4-7,12-13,23-25H,3,8-11,14-15H2,1-2H3.
What are the key properties of 2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol?
2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol has a molecular weight of 392.93 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol is sourced from PubChem (CID 66537729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).